ChemSpider 2D Image | 3-Methyl-1-m-tolylamino-3H-naphtho[1,2,3-de]quinoline-2,7-dione | C24H18N2O2

3-Methyl-1-m-tolylamino-3H-naphtho[1,2,3-de]quinoline-2,7-dione

  • Molecular FormulaC24H18N2O2
  • Average mass366.412 Da
  • Monoisotopic mass366.136841 Da
  • ChemSpider ID923826

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3H-Naphtho[1,2,3-de]quinoline-2,7-dione, 3-methyl-1-[(3-methylphenyl)amino]- [ACD/Index Name]
3-Methyl-1-[(3-methylphenyl)amino]-3H-naphtho[1,2,3-de]chinolin-2,7-dion [German] [ACD/IUPAC Name]
3-Methyl-1-[(3-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione [ACD/IUPAC Name]
3-Méthyl-1-[(3-méthylphényl)amino]-3H-naphto[1,2,3-de]quinoléine-2,7-dione [French] [ACD/IUPAC Name]
3-Methyl-1-m-tolylamino-3H-naphtho[1,2,3-de]quinoline-2,7-dione
3-methyl-1-(3-toluidino)-3H-naphtho[1,2,3-de]quinoline-2,7-dione
3-methyl-1-(m-tolylamino)-2H-naphtho[1,2,3-de]quinoline-2,7(3H)-dione
442535-05-9 [RN]
AC1LLEU8
AGN-PC-0K0A76
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11383117 [DBID]
BAS 00536019 [DBID]
ZINC00799091 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 573.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.4±30.1 °C
    Index of Refraction: 1.727
    Molar Refractivity: 107.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 385.42
    ACD/KOC (pH 5.5): 2469.56
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 385.42
    ACD/KOC (pH 7.4): 2469.56
    Polar Surface Area: 49 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 269.2±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-012  (Modified Grain method)
    Subcooled liquid VP: 8.29E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2624
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27924 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.129E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6110
   Biowin2 (Non-Linear Model)     :   0.2165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1029  (months      )
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1590
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9026
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E-007 Pa (8.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.1 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7478 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.602E+004
      Log Koc:  4.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.312 (BCF = 20.53)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.311E+011  hours   (1.796E+010 days)
    Half-Life from Model Lake : 4.702E+012  hours   (1.959E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12e-005       0.681        1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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